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C23H18N2O5 | Cheminformatics
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[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] benzoate

Molecular Formula : C23H18N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] benzoate is a drug-like molecule.

MolName : [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] benzoate

MolecularFormula : C23H18N2O5

Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c(cc1)ccc1OC(c1ccccc1)=O

InChI : InChI=1S/C23H18N2O5/c26-22(18-8-11-20-21(14-18)29-13-12-28-20)25-24-15-16-6-9-19(10-7-16)30-23(27)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,25,26)

InChIK : GAEYDJXUQMKIOU-UHFFFAOYSA-N

TotalMolweight : 402.405

Molweight : 402.405

MonoisotopicMass : 402.121573

CLogP : 4.6109

CLogS : -5.373

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 308.52

Relative PSA : 0.25622

PolarSurfaceArea : 86.22

Druglikeness : -3.0943

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

Symmetricatoms : 4

StereoCon :

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1 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] benzoate
2 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] benzoate
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